2-cyclopropanecarbonyl-8-(2-phenoxyethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 569316
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)C2CC2)C(C(=O)O)CC2(C1)CCN(CC2)CCOc1ccccc1
• Canonical SMILES: O=C(N1CC2(CC1C(=O)O)CCN(CC2)CCOc1ccccc1)C1CC1
• InChI: InChI=1S/C21H28N2O4/c24-19(16-6-7-16)23-15-21(14-18(23)20(25)26)8-10-22(11-9-21)12-13-27-17-4-2-1-3-5-17/h1-5,16,18H,6-15H2,(H,25,26)
• InChIKey: MWSALAIFGNEDOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclopropanecarbonyl-8-(2-phenoxyethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 2-cyclopropanecarbonyl-8-(2-phenoxyethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 2-(cyclopropylcarbonyl)-8-(2-phenoxyethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.676358
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8120974
• LogD (pH = 7.4): -0.8194166
• Log P: -0.80879056
• 摩尔折射率: 100.9762 cm^3
• 极化性: 39.703854 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.43
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6